Chemical Components in the PDB

pdbe.org/chem
spacer

2HD : Summary

Code

2HD

One-letter code

X

Molecule name

(2R)-2,3-dibutoxypropyl (R)-octylphosphinate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dibutoxypropyl (R)-octylphosphinate
OpenEye OEToolkits 1.7.6 1-[(2R)-2,3-dibutoxypropoxy]phosphonoyloctane

Formula

C19 H41 O4 P

Formal charge

0

Molecular weight

364.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(OCCCC)COCCCC)CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCC[PH](=O)OC[CH](COCCCC)OCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCP(=O)OCC(COCCCC)OCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCC[P@H](=O)OC[C@@H](COCCCC)OCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC[P@@H](=O)OC[C@@H](COCCCC)OCCCC

IUPAC InChI

InChI=1S/C19H41O4P/c1-4-7-10-11-12-13-16-24(20)23-18-19(22-15-9-6-3)17-21-14-8-5-2/h19,24H,4-18H2,1-3H3/t19-/m1/s1

IUPAC InChI key

NQMHEQXQHWVUHF-LJQANCHMSA-N
2HD

wwPDB Information

Atom count

65 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-21

Last modified at

2014-04-11

Status

Released

Obsoleted

Not Assigned